NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622088 |
5tn2   |
30194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tn2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 26.5
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 69.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 52350.789
_Stereo_assign_list.Total_e_high_states 55369.305
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 5 GLU QB 42 no 100.0 100.0 0.209 0.209 0.000 4 0 no 0.022 0 0
1 5 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 TYR QB 37 no 90.0 10.4 180.466 1732.758 1552.292 6 2 yes 17.045 60 60
1 9 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 9 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 10 LEU QB 16 yes 100.0 29.6 107.830 364.047 256.217 23 9 yes 6.570 87 153
1 10 LEU QD 9 yes 100.0 54.8 283.710 517.681 233.971 28 8 yes 5.217 164 180
1 11 ASP QB 5 yes 100.0 2.4 52.913 2186.795 2133.882 31 10 yes 12.683 181 199
1 13 GLU QB 31 no 100.0 99.8 1.868 1.871 0.004 10 1 no 0.089 0 0
1 13 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 14 TRP QB 18 no 100.0 12.6 4.707 37.438 32.731 22 15 yes 1.218 20 60
1 15 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 16 LYS QG 21 no 100.0 99.9 2.480 2.483 0.003 18 0 no 0.070 0 0
1 17 LEU QB 6 no 100.0 0.7 1.237 180.753 179.516 31 17 yes 5.344 156 160
1 17 LEU QD 2 no 100.0 8.9 276.492 3117.081 2840.589 69 38 yes 11.461 530 530
1 18 VAL QG 1 yes 100.0 24.5 71.949 293.357 221.408 73 19 yes 3.837 361 492
1 19 ARG QD 26 no 100.0 12.7 91.637 720.260 628.623 16 6 yes 8.425 160 160
1 20 ASP QB 8 no 100.0 0.3 3.775 1404.184 1400.409 28 4 yes 11.491 160 160
1 22 MET QB 19 yes 100.0 2.2 49.690 2240.367 2190.677 21 4 yes 16.748 141 148
1 22 MET QG 13 no 100.0 0.0 0.312 1570.144 1569.833 25 8 yes 10.442 160 160
1 24 SER QB 12 yes 100.0 0.8 59.507 7859.999 7800.491 26 18 yes 20.478 260 260
1 26 VAL QG 3 yes 100.0 8.9 484.296 5469.385 4985.088 65 33 yes 12.167 590 590
1 27 SER QB 20 no 100.0 7.5 50.729 675.146 624.417 19 10 yes 8.235 90 90
1 29 LYS QB 38 no 100.0 100.0 2.784 2.785 0.000 5 1 no 0.019 0 0
1 29 LYS QG 29 no 100.0 99.9 1.109 1.110 0.001 13 3 no 0.030 0 0
1 30 GLN QB 10 no 100.0 4.4 12.505 286.301 273.797 28 13 yes 7.814 98 116
1 30 GLN QE 30 no 100.0 99.9 0.584 0.585 0.000 12 4 no 0.023 0 0
1 31 PHE QB 15 no 100.0 5.3 18.166 343.803 325.638 24 17 yes 4.765 160 160
1 32 ARG QB 23 no 100.0 7.0 32.117 459.102 426.985 17 9 yes 8.668 40 40
1 32 ARG QD 11 yes 100.0 2.5 47.365 1871.472 1824.106 26 17 yes 13.284 177 180
1 32 ARG QG 27 no 100.0 0.3 2.175 671.519 669.344 16 9 yes 8.160 80 80
1 33 GLU QG 24 no 100.0 9.5 10.994 115.278 104.284 16 2 yes 6.775 30 30
1 35 LEU QB 22 no 100.0 5.1 5.385 106.181 100.796 17 2 yes 5.879 40 40
1 36 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 TYR QB 44 yes 100.0 20.1 5.482 27.289 21.807 3 0 yes 5.153 10 10
1 38 GLN QB 7 no 100.0 6.3 206.684 3278.074 3071.390 30 13 yes 14.969 280 280
1 38 GLN QE 28 no 100.0 0.8 3.673 472.275 468.602 14 8 yes 7.859 120 120
1 38 GLN QG 17 yes 100.0 4.9 80.243 1652.290 1572.047 22 14 yes 10.956 220 220
1 39 LYS QE 14 yes 100.0 1.3 68.648 5462.095 5393.447 24 12 yes 20.099 200 200
1 39 LYS QG 4 no 100.0 6.6 709.130 10718.731 10009.602 46 20 yes 21.227 380 380
1 40 TRP QB 35 no 100.0 11.8 71.385 603.732 532.347 6 1 yes 23.678 10 10
1 41 ARG QB 34 no 30.0 0.1 0.028 53.019 52.991 7 2 yes 7.615 10 10
1 41 ARG QD 36 no 70.0 0.0 0.321 672.226 671.905 6 2 yes 20.038 20 20
1 44 GLN QB 39 no 100.0 100.0 3.331 3.332 0.000 4 0 no 0.044 0 0
1 44 GLN QE 25 no 100.0 100.0 4.767 4.768 0.001 16 3 no 0.059 0 0
1 44 GLN QG 33 no 100.0 99.9 0.933 0.934 0.001 8 2 no 0.080 0 0
2 33 GLU QG 43 no 40.0 0.1 0.130 108.895 108.765 3 0 yes 7.028 30 30
2 37 TYR QB 49 yes 100.0 20.6 5.519 26.787 21.268 1 0 yes 5.246 10 10
2 41 ARG QB 48 yes 90.0 2.4 1.253 52.768 51.516 1 0 yes 7.491 10 10
stop_
save_
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